2-{1-[2-(1H-imidazol-2-yl)benzoyl]pyrrolidin-2-yl}-6-methyl-1H-1,3-benzodiazole

• ChemBase编号: 770372
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C1N(C(=O)c2c(c3ncc[nH]3)cccc2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C1CCCN1C(=O)c1ccccc1c1ncc[nH]1
• InChI: InChI=1S/C22H21N5O/c1-14-8-9-17-18(13-14)26-21(25-17)19-7-4-12-27(19)22(28)16-6-3-2-5-15(16)20-23-10-11-24-20/h2-3,5-6,8-11,13,19H,4,7,12H2,1H3,(H,23,24)(H,25,26)
• InChIKey: HBVUUJWYEMPGTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[2-(1H-imidazol-2-yl)benzoyl]pyrrolidin-2-yl}-6-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-{1-[2-(1H-imidazol-2-yl)benzoyl]pyrrolidin-2-yl}-5-methyl-3H-1,3-benzodiazole
• 别名: 2-{1-[2-(1H-imidazol-2-yl)benzoyl]-2-pyrrolidinyl}-6-methyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.532442
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6649725
• LogD (pH = 7.4): 3.3711495
• Log P: 3.3926113
• 摩尔折射率: 118.1638 cm^3
• 极化性: 42.574997 Å^3
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.31
• LOG S: -3.03
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 3